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Curr Pharm Des. 2020 Jan 2. doi: 10.2174/1381612826666200102142257. [Epub ahead of print]

A computational study of natural compounds from Bacopa monnieri in the treatment of Alzheimer's disease.

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Department of Health Informatics, College of Public Health and Health Informatics, Qassim University, Al Bukayriyah. Saudi Arabia.
Department of Health Information Management, College of Applied Medical Sciences, Buraydah Colleges, Al-Qassim. Saudi Arabia.
Department of Health Administration, College of Public Health and Health Informatics, Qassim University, Al Bukayriyah. Saudi Arabia.
Department of Bioengineering, Faculty of Engineering, Integral University, Lucknow, UP 226026. India.
Department of Medical Laboratory, College of Applied Medical Sciences, Qassim University, Al Qassim. India.
King Fahd Medical Research Center, King Abdulaziz University, P.O.Box 80216, Jeddah 21589. Saudi Arabia.
Department of Applied Physics, Aalto University, Espoo. Finland.


Keeping in view the public health related issues of Alzheimer's disease (AD), its unpredictable occurrence and progression indicate the need towards best treatment options. The present bioinformatics study explores the binding pattern and molecular interactions between human acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes with natural compounds from Bacopa monnieri. The docking analysis between natural compounds as a ligand and AChE, BuChE as a receptor was completed using MGL tools Autodock 4.2 module. The analysis of the hydrophobic interaction, inhibition constants, and Hydrogen bonds indicates that they play significant role to find out the interacting position at the active site. However, after analyzing the binding energy (∆G), the documented data shows that bacoside X, bacoside A, 3-beta-D-glucosylstigmasterol and daucosterol could be good inhibitors in the inhibition of AChE and BuChE activities. Therefore, our study indicates that the inhibition constants of the aforesaid natural compounds of Bacopa can be utilized for the development of inhibitors.


AD; Ache; Bacopa; Buche; Docking; Inhibitors

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